N-[(4-methoxypyridin-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase ID: 597746
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2nccc(c2)OC)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1nccc(c1)OC
• InChI: InChI=1S/C20H29N5O/c1-4-5-17-13-20(24-15(2)23-17)25-10-7-16(8-11-25)22-14-18-12-19(26-3)6-9-21-18/h6,9,12-13,16,22H,4-5,7-8,10-11,14H2,1-3H3
• InChIKey: IBFNMIQVRSIOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxypyridin-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(4-methoxypyridin-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• Synonyms: N-[(4-methoxypyridin-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -2.83
• Polar Surface Area: 63.17 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3107933
• LogD (pH = 7.4): 1.62328
• Log P: 2.7347465
• Molar Refractivity: 104.4613 cm^3
• Polarizability: 39.940315 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7